GENERAL INFO

Title: 000213001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -645.503728622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0550 -1.2833 -4.6257 4.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7505 -66.3090 -80.3854 -0.0442 -0.3538 1.9096

JOB |

Energies

Energy Value Units
SCF Done: -645.503687385 Eh
Zero-point correction 0.192269 Eh
Thermal correction to Energy 0.206123 Eh
Thermal correction to Enthalpy 0.207067 Eh
Thermal correction to Gibbs Free Energy 0.149135 Eh
Sum of electronic and zero-point Energies -645.311418 Eh
Sum of electronic and thermal Energies -645.297565 Eh
Sum of electronic and thermal Enthalpies -645.296621 Eh
Sum of electronic and thermal Free Energies -645.354552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -3.7260 3.0269 4.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7447 -77.7972 -67.8822 -0.0250 0.0097 3.6030

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